5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine

C18H19N5O3S — CID 153102590

IUPAC5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine
SMILESCOc1cc2c(cn1)S(=O)(=O)CC21CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C18H19N5O3S/c1-23(17-12-3-4-19-16(12)21-10-22-17)11-6-18(7-11)9-27(24,25)14-8-20-15(26-2)5-13(14)18/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,21,22)
InChIKeyVRJCTBSLLPNAKF-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.69
Rot. Bonds3

About 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine

5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine (PubChem CID 153102590) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine.

Molecular Properties

Compound Name5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine
PubChem CID153102590
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine
SMILESCOc1cc2c(cn1)S(=O)(=O)CC21CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C18H19N5O3S/c1-23(17-12-3-4-19-16(12)21-10-22-17)11-6-18(7-11)9-27(24,25)14-8-20-15(26-2)5-13(14)18/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,21,22)
InChIKeyVRJCTBSLLPNAKF-UHFFFAOYSA-N
XLogP1.69
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine with MolForge

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Related Compounds

N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502821
methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid
CID 158917967
N-[3-[(5-methoxy-3-pyridinyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868745
N-methyl-N-(4-propan-2-ylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 68679684
N-methyl-N-(2-pyrrolidin-1-ylsulfonylspiro[3.3]heptan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146524857
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729
[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-hydroxycyclopropyl)methanone
CID 71620802
N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158116906
N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118869013
N-methyl-N-(2-methylcyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172970961
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine?
The IUPAC name of 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine (CID 153102590) is 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine.
What is the SMILES notation for 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine?
The canonical SMILES for 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine is COc1cc2c(cn1)S(=O)(=O)CC21CC(N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine?
The InChIKey is VRJCTBSLLPNAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-23(17-12-3-4-19-16(12)21-10-22-17)11-6-18(7-11)9-27(24,25)14-8-20-15(26-2)5-13(14)18/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,21,22).
What are the key properties of 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine?
5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine has a molecular weight of 385.45 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine is sourced from PubChem (CID 153102590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).